ChemSpider 2D Image | (16alpha,17alpha)-16-Fluoro-19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol | C20H23FO2

(16α,17α)-16-Fluoro-19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol

  • Molecular FormulaC20H23FO2
  • Average mass314.394 Da
  • Monoisotopic mass314.168213 Da
  • ChemSpider ID60705

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(16α,17α)-16-Fluor-19-norpregna-1,3,5(10)-trien-20-in-3,17-diol [German] [ACD/IUPAC Name]
(16α,17α)-16-Fluoro-19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol [ACD/IUPAC Name]
(16α,17α)-16-Fluoro-19-norprégna-1,3,5(10)-trién-20-yne-3,17-diol [French] [ACD/IUPAC Name]
19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, 16-fluoro-, (16α,17α)-
Estra-1,3,5(10)-triene-3,17-diol, 17-ethynyl-16-fluoro-, (16α,17β)- [ACD/Index Name]
17-Ethynyl-16-fluoroestradiol
17-Ethynyl-fes
92817-14-6 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 464.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 234.7±28.7 °C
Index of Refraction: 1.607
Molar Refractivity: 86.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 232.70
ACD/KOC (pH 5.5): 1720.89
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 232.33
ACD/KOC (pH 7.4): 1718.16
Polar Surface Area: 40 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 250.1±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.98
    Log Kow (Exper. database match) =  3.30
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-009  (Modified Grain method)
    Subcooled liquid VP: 1.01E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  189
       log Kow used: 3.30 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1878 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.982E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (exp database)
  Log Kaw used:  -9.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4552
   Biowin2 (Non-Linear Model)     :   0.0552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9868  (months      )
   Biowin4 (Primary Survey Model) :   2.9899  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0695
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6824
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.35E-005 Pa (1.01E-007 mm Hg)
  Log Koa (Koawin est  ): 12.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.223 
       Octanol/air (Koa) model:  0.759 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.889 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.0459 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.052 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.918 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.978E+004
      Log Koc:  4.902 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.841 (BCF = 69.34)
       log Kow used: 3.30 (expkow database)

 Volatilization from Water:
    Henry LC:  1.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.57E+007  hours   (2.738E+006 days)
    Half-Life from Model Lake : 7.168E+008  hours   (2.987E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000867        2.1          1000       
   Water     9.71            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.505           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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